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Table 2 Free energy of binding and dissociation constants of the selected substrates with SpPMO

From: In silico structural, phylogenetic and drug target analysis of putrescine monooxygenase from Shewanella putrefaciens-95

Substrates Estimated free energy of binding (kcal/ mol) Estimated dissociation constant Amino acids involved in interaction with the ligand
Putrescine −3.68 2.00 mM Pro22, Phe23, Gly26, Asp68, Leu69, Tyr107, Leu399, Gly402, Cys403, Asn406
Lysine −3.85 1.50 mM Met72, Ala73, His420, Glu422
Ornithine −4.30 701.78 μM Met72, Ala73, Ser407, His420, Glu422
Cadaverine −3.52 2.64 mM Met72, Ala73, Pro250, Ser407, Ile421, Glu422
Arginine −4.79 309.71 M Met72, Ala73, Pro250, Ser407, Ile421, His420, Glu422
Aspargine −3.87 1.45 mM Met72, Cys403, Tyr404, His420, Ile421, Glu422
Glutamine −3.98 1.21 mM Met72, Gly400, Met401, Cys403, Tyr404, His420, Ile421, Glu422
Spermidine −4.11 976.58 μM Met72, Ala73, Pro250, Tyr404, Ser407, His420, Glu422
1,3-Diaminopropane −3.02 6.08 mM Pro22, Phe23, Gly26, Asp68, Leu399, Gly402, Asn406
1,6-Hexanediamine −3.70 1.94 mM Met72, Ala73, Pro250, Cys403, Tyr404, His420, Ile421, Glu422
Heptanediamine −4.60 421.39 μM Met72, Ala73, Gly400, Met401, Tyr404, Ser407, His420, Ile421, Glu422
Dimethyl Octanediamine −4.69 367 μM Met72, Ala73, Pro250, Tyr404, Cys403, Ser407, His420, Ile421, Glu422, Ile425